1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone

C27H24FN5O3S — CID 161165161

IUPAC1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone
SMILESCn1nnc2ccc(-c3nn(-c4ccc(F)cc4)c4cc(C(=O)CC5(C)CCS(=O)(=O)C5)ccc34)cc21
InChIInChI=1S/C27H24FN5O3S/c1-27(11-12-37(35,36)16-27)15-25(34)17-3-9-21-23(13-17)33(20-7-5-19(28)6-8-20)30-26(21)18-4-10-22-24(14-18)32(2)31-29-22/h3-10,13-14H,11-12,15-16H2,1-2H3
InChIKeyUQKVNFJOYCMPOE-UHFFFAOYSA-N
MW517.59 g/mol
LogP4.51
Rot. Bonds5

About 1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone

1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone (PubChem CID 161165161) has the molecular formula C27H24FN5O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone
PubChem CID161165161
Molecular FormulaC27H24FN5O3S
Molecular Weight517.59 g/mol
Exact Mass517.16
IUPAC Name1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone
SMILESCn1nnc2ccc(-c3nn(-c4ccc(F)cc4)c4cc(C(=O)CC5(C)CCS(=O)(=O)C5)ccc34)cc21
InChIInChI=1S/C27H24FN5O3S/c1-27(11-12-37(35,36)16-27)15-25(34)17-3-9-21-23(13-17)33(20-7-5-19(28)6-8-20)30-26(21)18-4-10-22-24(14-18)32(2)31-29-22/h3-10,13-14H,11-12,15-16H2,1-2H3
InChIKeyUQKVNFJOYCMPOE-UHFFFAOYSA-N
XLogP4.51
TPSA99.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone (CID 161165161) is 1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone is Cn1nnc2ccc(-c3nn(-c4ccc(F)cc4)c4cc(C(=O)CC5(C)CCS(=O)(=O)C5)ccc34)cc21.
What is the InChIKey of 1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone?
The InChIKey is UQKVNFJOYCMPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O3S/c1-27(11-12-37(35,36)16-27)15-25(34)17-3-9-21-23(13-17)33(20-7-5-19(28)6-8-20)30-26(21)18-4-10-22-24(14-18)32(2)31-29-22/h3-10,13-14H,11-12,15-16H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone?
1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone has a molecular weight of 517.59 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone is sourced from PubChem (CID 161165161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).